1-methyl-3,7-dipropylpurine-2,6-dione

C12H18N4O2 — CID 10377425

IUPAC1-methyl-3,7-dipropylpurine-2,6-dione
SMILESCCCn1cnc2c1c(=O)n(C)c(=O)n2CCC
InChIInChI=1S/C12H18N4O2/c1-4-6-15-8-13-10-9(15)11(17)14(3)12(18)16(10)7-5-2/h8H,4-7H2,1-3H3
InChIKeyHERBEZMVPIUPHT-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.72
Rot. Bonds4

About 1-methyl-3,7-dipropylpurine-2,6-dione

1-methyl-3,7-dipropylpurine-2,6-dione (PubChem CID 10377425) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-methyl-3,7-dipropylpurine-2,6-dione.

Molecular Properties

Compound Name1-methyl-3,7-dipropylpurine-2,6-dione
PubChem CID10377425
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name1-methyl-3,7-dipropylpurine-2,6-dione
SMILESCCCn1cnc2c1c(=O)n(C)c(=O)n2CCC
InChIInChI=1S/C12H18N4O2/c1-4-6-15-8-13-10-9(15)11(17)14(3)12(18)16(10)7-5-2/h8H,4-7H2,1-3H3
InChIKeyHERBEZMVPIUPHT-UHFFFAOYSA-N
XLogP0.72
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,7-dipropylpurine-2,6-dione?
The IUPAC name of 1-methyl-3,7-dipropylpurine-2,6-dione (CID 10377425) is 1-methyl-3,7-dipropylpurine-2,6-dione.
What is the SMILES notation for 1-methyl-3,7-dipropylpurine-2,6-dione?
The canonical SMILES for 1-methyl-3,7-dipropylpurine-2,6-dione is CCCn1cnc2c1c(=O)n(C)c(=O)n2CCC.
What is the InChIKey of 1-methyl-3,7-dipropylpurine-2,6-dione?
The InChIKey is HERBEZMVPIUPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-4-6-15-8-13-10-9(15)11(17)14(3)12(18)16(10)7-5-2/h8H,4-7H2,1-3H3.
What are the key properties of 1-methyl-3,7-dipropylpurine-2,6-dione?
1-methyl-3,7-dipropylpurine-2,6-dione has a molecular weight of 250.30 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,7-dipropylpurine-2,6-dione is sourced from PubChem (CID 10377425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).